Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases

S. R.G. Christopoulos; N. Kelaidis; A. Chroneos

doi:10.1016/j.ssc.2017.06.001

Defect processes of M₃AlC₂ (M = V, Zr, Ta, Ti) MAX phases

S. R.G. Christopoulos, N. Kelaidis, A. Chroneos

Research output: Contribution to journal › Comment/debate › peer-review

8 Citations (Scopus)

Abstract

The interest on the M_n+1AX_n phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M₃AlC₂ MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti₃AlC₂ is the more radiation tolerant 312 MAX phase considered here. In Ti₃AlC₂ the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.

Original language	English
Pages (from-to)	54-56
Number of pages	3
Journal	Solid State Communications
Volume	261
Early online date	3 Jul 2017
DOIs	https://doi.org/10.1016/j.ssc.2017.06.001
Publication status	Published - 1 Aug 2017
Externally published	Yes

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title = "Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases",

abstract = "The interest on the Mn+1AXn phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M3AlC2 MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti3AlC2 is the more radiation tolerant 312 MAX phase considered here. In Ti3AlC2 the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.",

keywords = "DFT, MAX phases",

author = "Christopoulos, {S. R.G.} and N. Kelaidis and A. Chroneos",

note = "Funding Information: The authors are grateful for funding from the Lloyd's Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research. Publisher Copyright: {\textcopyright} 2017 Elsevier Ltd",

year = "2017",

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doi = "10.1016/j.ssc.2017.06.001",

language = "English",

volume = "261",

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journal = "Solid State Communications",

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TY - JOUR

T1 - Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases

AU - Christopoulos, S. R.G.

AU - Kelaidis, N.

AU - Chroneos, A.

N1 - Funding Information: The authors are grateful for funding from the Lloyd's Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research. Publisher Copyright: © 2017 Elsevier Ltd

PY - 2017/8/1

Y1 - 2017/8/1

N2 - The interest on the Mn+1AXn phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M3AlC2 MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti3AlC2 is the more radiation tolerant 312 MAX phase considered here. In Ti3AlC2 the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.

AB - The interest on the Mn+1AXn phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M3AlC2 MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti3AlC2 is the more radiation tolerant 312 MAX phase considered here. In Ti3AlC2 the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.

KW - DFT

KW - MAX phases

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U2 - 10.1016/j.ssc.2017.06.001

DO - 10.1016/j.ssc.2017.06.001

M3 - Comment/debate

AN - SCOPUS:85021664576

VL - 261

SP - 54

EP - 56

JO - Solid State Communications

JF - Solid State Communications

SN - 0038-1098

ER -

Defect processes of M₃AlC₂ (M = V, Zr, Ta, Ti) MAX phases

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